REMARK SPARTA+ Protein Chemical Shift Prediction Table REMARK REMARK All chemical shifts are reported in ppm: REMARK REMARK SS_SHIFT is the predicted secondary chemical shift. REMARK SHIFT is the predicted chemical shift. REMARK RC_SHIFT is the random coil chemical shift. REMARK HM_SHIFT is the ring current shift; a correction REMARK of 0.6 times this value is applied. REMARK EF_SHIFT is the adjustment for electric field effect, REMARK applied to proton shifts only. REMARK SIGMA is the estimated prediction error. REMARK REMARK Reference: REMARK Y. Shen and A. Bax: SPARTA+: a modest improvement in empirical NMR REMARK chemical shift prediction by means of an artificial neural network. REMARK J. Biomol. NMR 48, 13-22 (2010). DATA SOURCE 1g7q_1_B DATA FIRST_RESID 1 DATA SEQUENCE IQKTPQIQVY SRHPPENGKP NILNcYVTQF HPPHIEIQML KNGKKIPKVE DATA SEQUENCE MSDMSFSKDW SFYILAHTEF TPTETDTYAc RVKHDSMAEP KTVYWDRDM VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 I HA 0.000 nan 4.170 nan 0.000 0.288 1 I C 0.000 176.150 176.117 0.056 0.000 1.063 1 I CA 0.000 61.293 61.300 -0.011 0.000 1.566 1 I CB 0.000 37.934 38.000 -0.111 0.000 1.214 2 Q N 5.758 125.615 119.800 0.094 0.000 2.269 2 Q HA 0.521 4.861 4.340 0.000 0.000 0.263 2 Q C -1.643 174.469 176.000 0.186 0.000 0.983 2 Q CA -0.654 55.255 55.803 0.177 0.000 0.777 2 Q CB 2.280 31.101 28.738 0.139 0.000 1.273 2 Q HN 0.537 nan 8.270 nan 0.000 0.440 3 K N 2.237 122.793 120.400 0.260 0.000 2.244 3 K HA 0.445 4.766 4.320 0.000 0.000 0.260 3 K C -0.845 175.872 176.600 0.194 0.000 0.951 3 K CA -0.753 55.653 56.287 0.198 0.000 0.826 3 K CB 1.960 34.569 32.500 0.181 0.000 1.108 3 K HN 0.457 nan 8.250 nan 0.000 0.433 4 T N 5.197 119.823 114.554 0.119 0.000 2.851 4 T HA 0.144 4.494 4.350 0.000 0.000 0.298 4 T C -2.132 172.561 174.700 -0.012 0.000 0.977 4 T CA -1.132 61.004 62.100 0.061 0.000 1.126 4 T CB 0.417 69.318 68.868 0.056 0.000 0.916 4 T HN 0.391 nan 8.240 nan 0.000 0.529 5 P HA 0.102 nan 4.420 nan 0.000 0.271 5 P C -0.719 176.520 177.300 -0.103 0.000 1.216 5 P CA -0.520 62.498 63.100 -0.138 0.000 0.776 5 P CB 0.695 32.151 31.700 -0.407 0.000 0.881 6 Q N 2.493 122.235 119.800 -0.095 0.000 2.256 6 Q HA 0.479 4.819 4.340 0.000 0.000 0.254 6 Q C 0.016 175.968 176.000 -0.081 0.000 0.916 6 Q CA -0.390 55.369 55.803 -0.074 0.000 0.932 6 Q CB 1.356 30.048 28.738 -0.076 0.000 1.207 6 Q HN 0.492 nan 8.270 nan 0.000 0.426 7 I N 2.375 122.921 120.570 -0.039 0.000 2.389 7 I HA 0.276 4.447 4.170 0.000 0.000 0.288 7 I C -0.220 175.933 176.117 0.061 0.000 0.999 7 I CA -0.497 60.793 61.300 -0.017 0.000 1.129 7 I CB 1.412 39.384 38.000 -0.047 0.000 1.288 7 I HN 0.282 nan 8.210 nan 0.000 0.444 8 Q N 5.542 125.429 119.800 0.144 0.000 2.330 8 Q HA 0.627 4.967 4.340 0.000 0.000 0.269 8 Q C -1.277 174.918 176.000 0.325 0.000 1.022 8 Q CA -0.781 55.180 55.803 0.264 0.000 0.796 8 Q CB 3.411 32.352 28.738 0.338 0.000 1.271 8 Q HN 0.408 nan 8.270 nan 0.000 0.450 9 V N 3.756 123.850 119.914 0.300 0.000 2.448 9 V HA 0.640 4.760 4.120 0.000 0.000 0.295 9 V C -1.061 175.245 176.094 0.353 0.000 1.025 9 V CA -0.723 61.675 62.300 0.164 0.000 0.859 9 V CB 0.391 32.296 31.823 0.136 0.000 0.988 9 V HN 0.741 nan 8.190 nan 0.000 0.431 10 Y N 1.535 121.865 120.300 0.049 0.000 2.641 10 Y HA 0.748 5.298 4.550 0.000 0.000 0.333 10 Y C -0.300 175.554 175.900 -0.077 0.000 1.174 10 Y CA -1.214 56.956 58.100 0.116 0.000 1.057 10 Y CB 0.924 39.455 38.460 0.118 0.000 1.322 10 Y HN 0.567 nan 8.280 nan 0.000 0.457 11 S N 0.786 116.593 115.700 0.179 0.000 2.654 11 S HA 0.502 4.973 4.470 0.000 0.000 0.283 11 S C 0.758 175.440 174.600 0.137 0.000 1.180 11 S CA -0.468 57.761 58.200 0.049 0.000 1.021 11 S CB 2.182 65.519 63.200 0.230 0.000 1.018 11 S HN 0.986 nan 8.310 nan 0.000 0.532 12 R N 0.790 121.296 120.500 0.010 0.000 2.075 12 R HA 0.036 4.376 4.340 0.000 0.000 0.232 12 R C 0.278 176.437 176.300 -0.234 0.000 1.126 12 R CA 1.490 57.500 56.100 -0.149 0.000 0.963 12 R CB -0.450 29.661 30.300 -0.315 0.000 0.858 12 R HN 0.818 nan 8.270 nan 0.000 0.435 13 H N -0.578 118.553 119.070 0.100 0.000 2.670 13 H HA 0.386 4.942 4.556 0.000 0.000 0.361 13 H C -2.295 173.111 175.328 0.131 0.000 1.169 13 H CA -2.802 53.297 56.048 0.086 0.000 1.198 13 H CB 1.198 30.986 29.762 0.044 0.000 1.700 13 H HN -0.005 nan 8.280 nan 0.000 0.542 14 P HA -0.002 nan 4.420 nan 0.000 0.264 14 P C -2.283 175.144 177.300 0.212 0.000 1.193 14 P CA -0.727 62.494 63.100 0.202 0.000 0.763 14 P CB -0.132 31.648 31.700 0.133 0.000 0.810 15 P HA 0.032 nan 4.420 nan 0.000 0.267 15 P C -0.592 176.791 177.300 0.137 0.000 1.209 15 P CA 0.527 63.790 63.100 0.272 0.000 0.763 15 P CB 0.697 32.675 31.700 0.463 0.000 0.816 16 E N 3.280 123.527 120.200 0.079 0.000 2.283 16 E HA 0.154 4.504 4.350 0.000 0.000 0.258 16 E C -0.578 176.030 176.600 0.013 0.000 0.893 16 E CA -0.773 55.648 56.400 0.035 0.000 0.798 16 E CB 0.662 30.366 29.700 0.007 0.000 1.242 16 E HN 0.301 nan 8.360 nan 0.000 0.414 17 N N 2.500 121.219 118.700 0.031 0.000 2.357 17 N HA 0.010 4.750 4.740 0.000 0.000 0.257 17 N C 0.961 176.469 175.510 -0.003 0.000 1.250 17 N CA 1.727 54.793 53.050 0.027 0.000 0.862 17 N CB 1.046 39.558 38.487 0.042 0.000 1.066 17 N HN 0.937 nan 8.380 nan 0.000 0.468 18 G N 1.006 109.795 108.800 -0.018 0.000 2.225 18 G HA2 -0.257 3.703 3.960 0.000 0.000 0.254 18 G HA3 -0.257 3.703 3.960 0.000 0.000 0.254 18 G C -0.191 174.676 174.900 -0.054 0.000 0.988 18 G CA 0.077 45.160 45.100 -0.027 0.000 0.625 18 G HN 0.488 nan 8.290 nan 0.000 0.527 19 K N 1.439 121.793 120.400 -0.077 0.000 2.213 19 K HA 0.519 4.839 4.320 0.000 0.000 0.270 19 K C -2.562 173.950 176.600 -0.147 0.000 1.002 19 K CA -2.341 53.890 56.287 -0.093 0.000 0.868 19 K CB 1.445 33.895 32.500 -0.082 0.000 1.093 19 K HN 0.061 nan 8.250 nan 0.000 0.454 20 P HA 0.000 nan 4.420 nan 0.000 0.264 20 P C -0.137 177.087 177.300 -0.127 0.000 1.179 20 P CA 0.446 63.467 63.100 -0.131 0.000 0.763 20 P CB 0.515 32.178 31.700 -0.062 0.000 0.806 21 N N 1.833 120.425 118.700 -0.180 0.000 3.344 21 N HA 0.518 5.258 4.740 0.000 0.000 0.296 21 N C -1.636 173.950 175.510 0.127 0.000 1.571 21 N CA -0.512 52.510 53.050 -0.047 0.000 0.844 21 N CB 1.255 39.567 38.487 -0.292 0.000 1.718 21 N HN 0.109 nan 8.380 nan 0.000 0.589 22 I N 1.630 122.340 120.570 0.233 0.000 2.533 22 I HA 0.350 4.520 4.170 0.000 0.000 0.290 22 I C -0.981 175.138 176.117 0.003 0.000 1.056 22 I CA -0.799 60.595 61.300 0.156 0.000 1.057 22 I CB 2.347 40.350 38.000 0.005 0.000 1.240 22 I HN 0.310 nan 8.210 nan 0.000 0.423 23 L N 7.508 128.504 121.223 -0.379 0.000 2.307 23 L HA 0.543 4.883 4.340 0.000 0.000 0.284 23 L C -0.712 175.820 176.870 -0.563 0.000 1.023 23 L CA 0.025 54.342 54.840 -0.873 0.000 0.810 23 L CB 0.963 42.014 42.059 -1.680 0.000 1.231 23 L HN 0.498 nan 8.230 nan 0.000 0.423 24 N N 3.468 121.775 118.700 -0.656 0.000 2.314 24 N HA 0.420 5.160 4.740 0.000 0.000 0.304 24 N C -1.581 173.569 175.510 -0.600 0.000 1.073 24 N CA -0.392 52.274 53.050 -0.641 0.000 0.822 24 N CB 2.134 39.997 38.487 -1.040 0.000 1.280 24 N HN 0.588 nan 8.380 nan 0.000 0.489 25 c N 3.429 121.851 118.600 -0.296 0.000 2.455 25 c HA 0.365 4.935 4.570 0.000 0.000 0.321 25 c C -1.073 173.060 174.090 0.072 0.000 1.102 25 c CA -0.680 55.576 56.329 -0.122 0.000 1.413 25 c CB -1.345 41.104 42.510 -0.102 0.000 1.952 25 c HN 0.661 nan 8.230 nan 0.000 0.428 26 Y N 5.404 125.718 120.300 0.024 0.000 2.367 26 Y HA 0.607 5.157 4.550 0.000 0.000 0.342 26 Y C -0.287 175.663 175.900 0.084 0.000 0.979 26 Y CA -0.433 57.744 58.100 0.128 0.000 1.161 26 Y CB 1.240 39.878 38.460 0.296 0.000 1.155 26 Y HN 0.518 nan 8.280 nan 0.000 0.503 27 V N 6.796 126.676 119.914 -0.057 0.000 2.347 27 V HA 0.502 4.622 4.120 0.000 0.000 0.280 27 V C 0.035 176.007 176.094 -0.202 0.000 1.021 27 V CA -0.334 61.874 62.300 -0.154 0.000 0.847 27 V CB 1.105 32.806 31.823 -0.204 0.000 0.990 27 V HN 0.883 nan 8.190 nan 0.000 0.444 28 T N 1.011 115.383 114.554 -0.303 0.000 2.864 28 T HA 0.561 4.911 4.350 0.000 0.000 0.289 28 T C -0.169 174.303 174.700 -0.379 0.000 1.082 28 T CA -0.671 61.047 62.100 -0.637 0.000 1.009 28 T CB 1.696 69.841 68.868 -1.205 0.000 1.234 28 T HN 0.550 nan 8.240 nan 0.000 0.526 29 Q N 0.010 119.392 119.800 -0.697 0.000 2.457 29 Q HA -0.163 4.177 4.340 0.000 0.000 0.283 29 Q C -0.751 175.263 176.000 0.024 0.000 1.234 29 Q CA 0.676 56.343 55.803 -0.226 0.000 0.877 29 Q CB -2.126 26.525 28.738 -0.145 0.000 1.250 29 Q HN 0.673 nan 8.270 nan 0.000 0.481 30 F N -2.518 117.403 119.950 -0.048 0.000 2.541 30 F HA 0.904 5.431 4.527 0.001 0.000 0.331 30 F C -0.015 175.953 175.800 0.280 0.000 1.057 30 F CA -1.143 56.844 58.000 -0.022 0.000 0.975 30 F CB 1.516 40.310 39.000 -0.344 0.000 1.246 30 F HN 0.029 nan 8.300 nan 0.000 0.484 31 H N 0.696 120.007 119.070 0.401 0.000 3.139 31 H HA 0.270 4.826 4.556 0.000 0.000 0.325 31 H C -3.129 172.482 175.328 0.471 0.000 1.146 31 H CA -1.269 55.032 56.048 0.422 0.000 1.351 31 H CB 2.918 32.849 29.762 0.283 0.000 2.005 31 H HN 0.520 nan 8.280 nan 0.000 0.517 32 P HA 0.090 nan 4.420 nan 0.000 0.274 32 P C -2.146 175.197 177.300 0.072 0.000 1.260 32 P CA -0.938 62.269 63.100 0.179 0.000 0.793 32 P CB 0.841 32.618 31.700 0.129 0.000 1.048 33 P HA -0.164 nan 4.420 nan 0.000 0.220 33 P C 0.816 178.069 177.300 -0.078 0.000 1.148 33 P CA 1.327 64.024 63.100 -0.671 0.000 0.803 33 P CB -0.365 30.623 31.700 -1.187 0.000 0.782 34 H N 1.126 120.150 119.070 -0.076 0.000 3.004 34 H HA 0.255 4.811 4.556 -0.000 0.000 0.316 34 H C -0.257 175.095 175.328 0.040 0.000 1.014 34 H CA 0.654 56.680 56.048 -0.035 0.000 1.454 34 H CB -0.166 29.556 29.762 -0.067 0.000 1.472 34 H HN 0.065 nan 8.280 nan 0.000 0.571 35 I N 3.919 124.275 120.570 -0.357 0.000 2.908 35 I HA 0.186 4.357 4.170 0.000 0.000 0.300 35 I C -1.438 174.498 176.117 -0.301 0.000 1.385 35 I CA -0.647 60.529 61.300 -0.207 0.000 1.004 35 I CB 2.428 40.240 38.000 -0.313 0.000 1.309 35 I HN 0.640 nan 8.210 nan 0.000 0.449 36 E N 6.584 126.673 120.200 -0.185 0.000 2.191 36 E HA 0.595 4.945 4.350 0.000 0.000 0.263 36 E C -1.749 174.768 176.600 -0.138 0.000 0.881 36 E CA -0.589 55.723 56.400 -0.148 0.000 0.757 36 E CB 1.629 31.282 29.700 -0.079 0.000 1.147 36 E HN 0.471 nan 8.360 nan 0.000 0.414 37 I N 3.936 124.428 120.570 -0.130 0.000 2.447 37 I HA 0.275 4.445 4.170 0.000 0.000 0.287 37 I C -0.630 175.431 176.117 -0.094 0.000 1.023 37 I CA -0.597 60.630 61.300 -0.121 0.000 1.083 37 I CB 1.884 39.808 38.000 -0.126 0.000 1.245 37 I HN 0.429 nan 8.210 nan 0.000 0.434 38 Q N 6.669 126.417 119.800 -0.087 0.000 2.337 38 Q HA 0.625 4.965 4.340 0.000 0.000 0.270 38 Q C -1.162 174.793 176.000 -0.075 0.000 1.043 38 Q CA -0.760 54.999 55.803 -0.073 0.000 0.794 38 Q CB 3.389 32.091 28.738 -0.060 0.000 1.281 38 Q HN 0.558 nan 8.270 nan 0.000 0.446 39 M N 3.233 122.792 119.600 -0.069 0.000 2.264 39 M HA 0.507 4.987 4.480 0.000 0.000 0.352 39 M C -0.918 175.364 176.300 -0.030 0.000 1.173 39 M CA -0.447 54.814 55.300 -0.064 0.000 1.075 39 M CB 0.983 33.530 32.600 -0.088 0.000 1.621 39 M HN 0.381 nan 8.290 nan 0.000 0.457 40 L N 2.589 123.806 121.223 -0.009 0.000 2.362 40 L HA 0.617 4.957 4.340 0.000 0.000 0.271 40 L C -0.452 176.413 176.870 -0.009 0.000 1.002 40 L CA -0.801 54.037 54.840 -0.004 0.000 0.818 40 L CB 2.046 44.099 42.059 -0.010 0.000 1.298 40 L HN 0.620 nan 8.230 nan 0.000 0.420 41 K N 2.858 123.212 120.400 -0.076 0.000 2.450 41 K HA 0.300 4.620 4.320 0.000 0.000 0.257 41 K C -0.442 176.043 176.600 -0.190 0.000 0.953 41 K CA -0.483 55.633 56.287 -0.285 0.000 0.844 41 K CB 0.752 33.129 32.500 -0.205 0.000 1.103 41 K HN 0.663 nan 8.250 nan 0.000 0.429 42 N N 3.139 121.717 118.700 -0.204 0.000 2.727 42 N HA -0.215 4.525 4.740 0.000 0.000 0.249 42 N C 0.499 175.989 175.510 -0.034 0.000 1.048 42 N CA 1.525 54.519 53.050 -0.093 0.000 0.714 42 N CB -1.229 37.206 38.487 -0.088 0.000 0.959 42 N HN 1.117 nan 8.380 nan 0.000 0.544 43 G N -1.026 107.770 108.800 -0.006 0.000 2.184 43 G HA2 -0.365 3.595 3.960 0.000 0.000 0.264 43 G HA3 -0.365 3.595 3.960 0.000 0.000 0.264 43 G C -0.005 174.895 174.900 -0.000 0.000 0.975 43 G CA 0.942 46.053 45.100 0.017 0.000 0.642 43 G HN 0.670 nan 8.290 nan 0.000 0.536 44 K N 0.231 120.621 120.400 -0.016 0.000 2.270 44 K HA 0.574 4.894 4.320 0.000 0.000 0.255 44 K C 0.344 176.935 176.600 -0.015 0.000 0.936 44 K CA -1.024 55.255 56.287 -0.014 0.000 0.809 44 K CB 0.935 33.426 32.500 -0.014 0.000 1.131 44 K HN 0.007 nan 8.250 nan 0.000 0.427 45 K N 3.985 124.377 120.400 -0.013 0.000 2.489 45 K HA 0.052 4.372 4.320 0.000 0.000 0.278 45 K C -0.670 175.924 176.600 -0.010 0.000 1.000 45 K CA 0.383 56.660 56.287 -0.016 0.000 1.012 45 K CB 0.135 32.624 32.500 -0.019 0.000 0.903 45 K HN 0.494 nan 8.250 nan 0.000 0.485 46 I N 8.506 129.071 120.570 -0.008 0.000 2.371 46 I HA 0.145 4.315 4.170 0.000 0.000 0.290 46 I C -1.179 174.930 176.117 -0.014 0.000 1.028 46 I CA -1.877 59.425 61.300 0.002 0.000 1.345 46 I CB 1.482 39.489 38.000 0.012 0.000 1.407 46 I HN 0.722 nan 8.210 nan 0.000 0.501 47 P HA -0.155 nan 4.420 nan 0.000 0.215 47 P C 1.019 178.304 177.300 -0.027 0.000 1.157 47 P CA 1.303 64.393 63.100 -0.016 0.000 0.856 47 P CB 0.107 31.803 31.700 -0.007 0.000 0.786 48 K N 0.345 120.730 120.400 -0.024 0.000 2.555 48 K HA 0.079 4.399 4.320 0.000 0.000 0.193 48 K C 0.465 177.022 176.600 -0.073 0.000 1.032 48 K CA 0.103 56.368 56.287 -0.038 0.000 1.004 48 K CB -1.544 30.942 32.500 -0.022 0.000 0.804 48 K HN -0.124 nan 8.250 nan 0.000 0.496 49 V N 2.948 122.811 119.914 -0.086 0.000 2.717 49 V HA -0.149 3.971 4.120 0.000 0.000 0.302 49 V C 0.195 176.183 176.094 -0.177 0.000 1.097 49 V CA 0.739 62.958 62.300 -0.136 0.000 1.262 49 V CB -0.544 31.210 31.823 -0.114 0.000 0.846 49 V HN 0.397 nan 8.190 nan 0.000 0.485 50 E N 5.473 125.485 120.200 -0.313 0.000 2.191 50 E HA 0.502 4.852 4.350 0.000 0.000 0.278 50 E C -0.568 175.827 176.600 -0.342 0.000 0.972 50 E CA -0.818 55.367 56.400 -0.359 0.000 0.804 50 E CB 1.305 30.682 29.700 -0.539 0.000 1.110 50 E HN 0.468 nan 8.360 nan 0.000 0.394 51 M N 2.302 121.814 119.600 -0.147 0.000 2.238 51 M HA 0.377 4.858 4.480 0.000 0.000 0.350 51 M C -0.172 176.151 176.300 0.038 0.000 1.138 51 M CA -0.444 54.834 55.300 -0.037 0.000 1.040 51 M CB 0.779 33.373 32.600 -0.010 0.000 1.639 51 M HN 0.671 nan 8.290 nan 0.000 0.451 52 S N 0.454 116.232 115.700 0.130 0.000 2.727 52 S HA 0.572 5.042 4.470 0.000 0.000 0.278 52 S C -0.950 173.760 174.600 0.183 0.000 1.186 52 S CA -0.896 57.400 58.200 0.160 0.000 0.836 52 S CB 1.186 64.523 63.200 0.229 0.000 1.186 52 S HN 0.741 nan 8.310 nan 0.000 0.499 53 D N 0.011 120.498 120.400 0.145 0.000 2.708 53 D HA -0.128 4.512 4.640 0.000 0.000 0.236 53 D C -0.205 176.220 176.300 0.208 0.000 1.146 53 D CA 1.053 55.144 54.000 0.152 0.000 0.662 53 D CB -0.947 39.946 40.800 0.155 0.000 1.059 53 D HN 0.574 nan 8.370 nan 0.000 0.428 54 M N 1.342 121.046 119.600 0.174 0.000 2.162 54 M HA 0.334 4.814 4.480 0.000 0.000 0.356 54 M C 0.167 176.543 176.300 0.127 0.000 1.303 54 M CA 0.394 55.821 55.300 0.211 0.000 1.116 54 M CB 0.668 33.395 32.600 0.211 0.000 1.632 54 M HN 0.274 nan 8.290 nan 0.000 0.469 55 S N 5.016 120.792 115.700 0.126 0.000 2.727 55 S HA 0.855 5.325 4.470 0.000 0.000 0.278 55 S C -1.188 173.369 174.600 -0.072 0.000 1.186 55 S CA -0.863 57.247 58.200 -0.150 0.000 0.836 55 S CB 1.672 64.738 63.200 -0.224 0.000 1.186 55 S HN 0.697 nan 8.310 nan 0.000 0.499 56 F N 0.008 119.846 119.950 -0.186 0.000 2.613 56 F HA 0.854 5.381 4.527 0.000 0.000 0.310 56 F C 0.136 175.709 175.800 -0.378 0.000 1.085 56 F CA -0.768 57.053 58.000 -0.297 0.000 0.945 56 F CB 1.170 39.899 39.000 -0.452 0.000 1.298 56 F HN 0.832 nan 8.300 nan 0.000 0.455 57 S N 0.543 116.154 115.700 -0.149 0.000 2.652 57 S HA 0.265 4.735 4.470 0.000 0.000 0.267 57 S C 1.040 175.451 174.600 -0.316 0.000 1.201 57 S CA -0.224 57.818 58.200 -0.263 0.000 0.996 57 S CB 0.951 64.063 63.200 -0.147 0.000 1.054 57 S HN 0.946 nan 8.310 nan 0.000 0.561 58 K N 0.253 120.455 120.400 -0.330 0.000 2.211 58 K HA -0.157 4.163 4.320 0.000 0.000 0.204 58 K C 0.702 176.959 176.600 -0.572 0.000 1.047 58 K CA 1.745 57.764 56.287 -0.445 0.000 0.935 58 K CB -0.680 31.660 32.500 -0.265 0.000 0.728 58 K HN 0.722 nan 8.250 nan 0.000 0.452 59 D N -0.769 119.435 120.400 -0.326 0.000 2.325 59 D HA -0.093 4.547 4.640 0.000 0.000 0.225 59 D C -0.319 175.955 176.300 -0.045 0.000 1.096 59 D CA -0.282 53.612 54.000 -0.177 0.000 0.844 59 D CB -0.557 40.229 40.800 -0.024 0.000 0.925 59 D HN 0.541 nan 8.370 nan 0.000 0.513 60 W N 0.317 121.587 121.300 -0.049 0.000 2.062 60 W HA -0.296 4.364 4.660 -0.000 0.000 0.257 60 W C 0.470 176.870 176.519 -0.199 0.000 1.024 60 W CA 0.509 57.748 57.345 -0.176 0.000 0.471 60 W CB -2.535 26.789 29.460 -0.227 0.000 2.039 60 W HN 0.191 nan 8.180 nan 0.000 1.321 61 S N 0.523 116.294 115.700 0.118 0.000 2.572 61 S HA 0.496 4.966 4.470 0.000 0.000 0.279 61 S C -0.185 174.397 174.600 -0.030 0.000 1.341 61 S CA -0.527 57.747 58.200 0.123 0.000 1.043 61 S CB 0.732 64.022 63.200 0.149 0.000 0.887 61 S HN 0.072 nan 8.310 nan 0.000 0.516 62 F N 1.187 120.978 119.950 -0.265 0.000 2.371 62 F HA 0.534 5.061 4.527 0.000 0.000 0.329 62 F C -0.062 175.536 175.800 -0.335 0.000 1.107 62 F CA -0.388 57.352 58.000 -0.432 0.000 1.137 62 F CB 0.689 39.016 39.000 -1.121 0.000 1.214 62 F HN 0.514 nan 8.300 nan 0.000 0.536 63 Y N 2.507 122.784 120.300 -0.038 0.000 2.457 63 Y HA 0.692 5.242 4.550 0.000 0.000 0.343 63 Y C -0.499 175.509 175.900 0.180 0.000 0.994 63 Y CA -1.418 56.688 58.100 0.008 0.000 1.031 63 Y CB 2.044 40.468 38.460 -0.059 0.000 1.246 63 Y HN 0.443 nan 8.280 nan 0.000 0.449 64 I N 3.276 124.042 120.570 0.327 0.000 2.842 64 I HA 0.478 4.648 4.170 0.000 0.000 0.297 64 I C -2.177 174.174 176.117 0.390 0.000 1.380 64 I CA -1.004 60.513 61.300 0.361 0.000 1.018 64 I CB 2.072 40.267 38.000 0.324 0.000 1.311 64 I HN 0.567 nan 8.210 nan 0.000 0.439 65 L N 6.897 128.361 121.223 0.402 0.000 2.322 65 L HA 0.889 5.229 4.340 0.000 0.000 0.281 65 L C -0.739 176.261 176.870 0.216 0.000 1.014 65 L CA -0.029 55.037 54.840 0.378 0.000 0.815 65 L CB 1.582 43.825 42.059 0.308 0.000 1.247 65 L HN 0.632 nan 8.230 nan 0.000 0.421 66 A N 3.460 126.356 122.820 0.126 0.000 2.318 66 A HA 0.774 5.094 4.320 0.000 0.000 0.324 66 A C -1.333 176.254 177.584 0.005 0.000 1.170 66 A CA -0.310 51.731 52.037 0.007 0.000 0.810 66 A CB 0.348 19.320 19.000 -0.046 0.000 1.198 66 A HN 1.003 nan 8.150 nan 0.000 0.484 67 H N -1.090 117.916 119.070 -0.107 0.000 3.012 67 H HA 0.866 5.422 4.556 0.000 0.000 0.367 67 H C -0.762 174.487 175.328 -0.131 0.000 1.211 67 H CA -0.304 55.648 56.048 -0.159 0.000 1.139 67 H CB 1.801 31.473 29.762 -0.150 0.000 1.838 67 H HN 0.566 nan 8.280 nan 0.000 0.550 68 T N 0.553 115.067 114.554 -0.066 0.000 2.932 68 T HA 0.268 4.618 4.350 0.000 0.000 0.318 68 T C -1.236 173.467 174.700 0.005 0.000 1.265 68 T CA -0.836 61.224 62.100 -0.066 0.000 1.036 68 T CB 1.507 70.310 68.868 -0.108 0.000 1.209 68 T HN 0.755 nan 8.240 nan 0.000 0.484 69 E N 2.142 122.380 120.200 0.064 0.000 2.354 69 E HA 0.563 4.913 4.350 0.000 0.000 0.269 69 E C -0.770 175.955 176.600 0.209 0.000 1.036 69 E CA -0.350 56.127 56.400 0.127 0.000 0.876 69 E CB 0.736 30.485 29.700 0.082 0.000 1.009 69 E HN 0.468 nan 8.360 nan 0.000 0.416 70 F N -1.542 118.341 119.950 -0.111 0.000 2.719 70 F HA 0.407 4.934 4.527 0.000 0.000 0.309 70 F C -1.343 174.403 175.800 -0.089 0.000 1.138 70 F CA -1.140 56.790 58.000 -0.118 0.000 0.943 70 F CB 1.134 39.961 39.000 -0.288 0.000 1.304 70 F HN 0.085 nan 8.300 nan 0.000 0.445 71 T N 4.600 118.980 114.554 -0.291 0.000 2.842 71 T HA 0.450 4.800 4.350 0.000 0.000 0.308 71 T C -2.768 171.770 174.700 -0.270 0.000 1.041 71 T CA -1.133 60.753 62.100 -0.356 0.000 0.964 71 T CB 1.135 69.933 68.868 -0.116 0.000 0.972 71 T HN 0.498 nan 8.240 nan 0.000 0.460 72 P HA 0.230 nan 4.420 nan 0.000 0.269 72 P C -0.476 176.902 177.300 0.129 0.000 1.209 72 P CA -0.090 63.018 63.100 0.012 0.000 0.776 72 P CB 0.737 32.485 31.700 0.079 0.000 0.876 73 T N 1.157 115.863 114.554 0.253 0.000 2.916 73 T HA 0.139 4.489 4.350 0.000 0.000 0.292 73 T C 1.072 175.876 174.700 0.173 0.000 1.064 73 T CA -0.137 62.064 62.100 0.168 0.000 1.011 73 T CB 1.940 70.899 68.868 0.151 0.000 1.152 73 T HN 0.348 nan 8.240 nan 0.000 0.510 74 E N 0.854 121.118 120.200 0.107 0.000 2.150 74 E HA -0.106 4.244 4.350 0.000 0.000 0.193 74 E C 2.045 178.694 176.600 0.082 0.000 0.985 74 E CA 2.035 58.484 56.400 0.082 0.000 0.814 74 E CB -0.092 29.637 29.700 0.048 0.000 0.752 74 E HN 0.738 nan 8.360 nan 0.000 0.466 75 T N -2.478 112.126 114.554 0.083 0.000 3.037 75 T HA 0.071 4.421 4.350 0.000 0.000 0.252 75 T C 0.352 175.095 174.700 0.073 0.000 1.073 75 T CA -0.178 61.959 62.100 0.062 0.000 1.091 75 T CB -0.095 68.796 68.868 0.039 0.000 0.935 75 T HN -0.127 nan 8.240 nan 0.000 0.488 76 D N 3.703 124.174 120.400 0.118 0.000 2.425 76 D HA 0.251 4.891 4.640 0.000 0.000 0.247 76 D C 0.373 176.737 176.300 0.107 0.000 1.147 76 D CA 0.507 54.549 54.000 0.071 0.000 0.879 76 D CB 1.431 42.306 40.800 0.126 0.000 1.179 76 D HN 0.563 nan 8.370 nan 0.000 0.456 77 T N -0.160 114.363 114.554 -0.052 0.000 2.855 77 T HA 0.609 4.959 4.350 0.000 0.000 0.281 77 T C -0.630 174.008 174.700 -0.105 0.000 1.007 77 T CA -0.730 61.414 62.100 0.074 0.000 1.009 77 T CB 0.864 69.770 68.868 0.062 0.000 0.983 77 T HN 0.180 nan 8.240 nan 0.000 0.455 78 Y N 0.403 120.899 120.300 0.327 0.000 2.499 78 Y HA 0.761 5.311 4.550 0.001 0.000 0.347 78 Y C 0.279 176.314 175.900 0.225 0.000 0.987 78 Y CA -0.843 57.378 58.100 0.202 0.000 1.044 78 Y CB 2.453 40.944 38.460 0.051 0.000 1.245 78 Y HN 1.206 nan 8.280 nan 0.000 0.461 79 A N 0.540 123.485 122.820 0.208 0.000 2.602 79 A HA 0.725 5.045 4.320 0.000 0.000 0.290 79 A C -1.925 175.621 177.584 -0.064 0.000 1.114 79 A CA -0.738 51.310 52.037 0.018 0.000 0.683 79 A CB 1.283 20.163 19.000 -0.199 0.000 1.281 79 A HN 0.816 nan 8.150 nan 0.000 0.416 80 c N 0.607 119.124 118.600 -0.138 0.000 2.364 80 c HA 0.813 5.383 4.570 0.000 0.000 0.324 80 c C -0.149 173.850 174.090 -0.151 0.000 1.234 80 c CA -0.435 55.821 56.329 -0.122 0.000 1.417 80 c CB 0.321 42.770 42.510 -0.101 0.000 2.101 80 c HN 0.894 nan 8.230 nan 0.000 0.466 81 R N 4.560 124.986 120.500 -0.124 0.000 2.387 81 R HA 0.803 5.143 4.340 0.000 0.000 0.314 81 R C -1.576 174.662 176.300 -0.103 0.000 0.958 81 R CA -0.314 55.716 56.100 -0.116 0.000 0.846 81 R CB 1.352 31.597 30.300 -0.093 0.000 1.147 81 R HN 0.633 nan 8.270 nan 0.000 0.447 82 V N 4.668 124.521 119.914 -0.102 0.000 2.588 82 V HA 0.404 4.524 4.120 0.000 0.000 0.304 82 V C -0.674 175.377 176.094 -0.072 0.000 1.042 82 V CA -0.896 61.337 62.300 -0.111 0.000 0.877 82 V CB 1.989 33.719 31.823 -0.155 0.000 0.996 82 V HN 0.747 nan 8.190 nan 0.000 0.425 83 K N 4.153 124.520 120.400 -0.055 0.000 2.274 83 K HA 0.635 4.955 4.320 0.000 0.000 0.262 83 K C -0.971 175.661 176.600 0.053 0.000 0.961 83 K CA -0.699 55.585 56.287 -0.004 0.000 0.833 83 K CB 1.732 34.230 32.500 -0.003 0.000 1.102 83 K HN 0.812 nan 8.250 nan 0.000 0.436 84 H N 1.809 120.850 119.070 -0.048 0.000 3.046 84 H HA 0.089 4.645 4.556 -0.000 0.000 0.363 84 H C -0.423 174.911 175.328 0.010 0.000 1.203 84 H CA -0.441 55.591 56.048 -0.026 0.000 1.169 84 H CB 2.074 31.784 29.762 -0.087 0.000 1.851 84 H HN 0.630 nan 8.280 nan 0.000 0.546 85 D N 1.534 121.632 120.400 -0.502 0.000 2.265 85 D HA -0.141 4.499 4.640 0.000 0.000 0.208 85 D C 1.775 178.010 176.300 -0.109 0.000 0.977 85 D CA 1.671 55.504 54.000 -0.279 0.000 0.871 85 D CB 0.153 40.776 40.800 -0.295 0.000 0.925 85 D HN 0.548 nan 8.370 nan 0.000 0.485 86 S N -0.736 114.985 115.700 0.036 0.000 2.515 86 S HA -0.017 4.454 4.470 0.000 0.000 0.231 86 S C 0.968 175.647 174.600 0.131 0.000 0.987 86 S CA 0.139 58.453 58.200 0.191 0.000 0.936 86 S CB 0.001 63.431 63.200 0.383 0.000 0.766 86 S HN 0.093 nan 8.310 nan 0.000 0.528 87 M N 0.736 120.403 119.600 0.110 0.000 2.321 87 M HA 0.574 5.054 4.480 0.000 0.000 0.315 87 M C 0.975 177.293 176.300 0.031 0.000 1.052 87 M CA -0.397 54.941 55.300 0.064 0.000 0.936 87 M CB 2.074 34.711 32.600 0.063 0.000 1.639 87 M HN 0.119 nan 8.290 nan 0.000 0.433 88 A N 2.168 125.000 122.820 0.021 0.000 1.972 88 A HA -0.038 4.282 4.320 0.000 0.000 0.219 88 A C 0.771 178.359 177.584 0.007 0.000 1.169 88 A CA 1.454 53.497 52.037 0.010 0.000 0.635 88 A CB -0.004 19.001 19.000 0.010 0.000 0.810 88 A HN 0.836 nan 8.150 nan 0.000 0.446 89 E N -0.753 119.453 120.200 0.010 0.000 2.312 89 E HA 0.475 4.825 4.350 0.000 0.000 0.267 89 E C -2.896 173.706 176.600 0.004 0.000 0.894 89 E CA -2.605 53.799 56.400 0.006 0.000 0.773 89 E CB 1.637 31.341 29.700 0.007 0.000 1.241 89 E HN -0.001 nan 8.360 nan 0.000 0.432 90 P HA 0.059 nan 4.420 nan 0.000 0.269 90 P C -1.360 175.928 177.300 -0.020 0.000 1.215 90 P CA 0.138 63.230 63.100 -0.014 0.000 0.780 90 P CB 0.426 32.115 31.700 -0.019 0.000 0.898 91 K N 0.890 121.268 120.400 -0.038 0.000 2.376 91 K HA 0.476 4.796 4.320 0.000 0.000 0.257 91 K C -1.114 175.433 176.600 -0.089 0.000 0.939 91 K CA -0.389 55.869 56.287 -0.047 0.000 0.809 91 K CB 0.955 33.431 32.500 -0.040 0.000 1.121 91 K HN 0.319 nan 8.250 nan 0.000 0.425 92 T N 2.704 117.188 114.554 -0.117 0.000 2.797 92 T HA 0.374 4.724 4.350 0.000 0.000 0.279 92 T C -0.986 173.525 174.700 -0.314 0.000 0.991 92 T CA -0.604 61.349 62.100 -0.245 0.000 0.979 92 T CB 1.404 70.080 68.868 -0.319 0.000 0.943 92 T HN 0.260 nan 8.240 nan 0.000 0.444 93 V N 4.095 123.814 119.914 -0.324 0.000 2.448 93 V HA 0.418 4.538 4.120 0.000 0.000 0.295 93 V C -1.065 174.869 176.094 -0.266 0.000 1.025 93 V CA -0.995 61.182 62.300 -0.204 0.000 0.859 93 V CB 0.930 32.721 31.823 -0.053 0.000 0.988 93 V HN 0.790 nan 8.190 nan 0.000 0.431 94 Y N 2.203 122.563 120.300 0.099 0.000 2.320 94 Y HA 0.354 4.903 4.550 -0.000 0.000 0.324 94 Y C 0.042 176.075 175.900 0.223 0.000 1.190 94 Y CA -0.386 57.801 58.100 0.145 0.000 1.215 94 Y CB 0.848 39.371 38.460 0.105 0.000 1.221 94 Y HN 0.753 nan 8.280 nan 0.000 0.486 95 W N 4.598 126.030 121.300 0.220 0.000 2.303 95 W HA 0.169 4.829 4.660 -0.000 0.000 0.318 95 W C -0.577 176.046 176.519 0.173 0.000 1.362 95 W CA -0.850 56.590 57.345 0.159 0.000 1.234 95 W CB 0.375 29.918 29.460 0.138 0.000 1.248 95 W HN 0.413 nan 8.180 nan 0.000 0.546 96 D N 5.885 126.232 120.400 -0.089 0.000 2.473 96 D HA 0.184 4.824 4.640 0.000 0.000 0.226 96 D C 1.151 177.132 176.300 -0.532 0.000 1.089 96 D CA -0.245 53.613 54.000 -0.237 0.000 0.883 96 D CB 0.589 41.365 40.800 -0.039 0.000 1.029 96 D HN 0.568 nan 8.370 nan 0.000 0.517 97 R N 1.706 121.677 120.500 -0.882 0.000 2.200 97 R HA -0.072 4.268 4.340 0.000 0.000 0.234 97 R C 0.283 176.399 176.300 -0.307 0.000 1.127 97 R CA 0.928 56.525 56.100 -0.838 0.000 0.989 97 R CB 0.296 30.097 30.300 -0.832 0.000 0.869 97 R HN 0.385 nan 8.270 nan 0.000 0.459 98 D N -0.058 120.215 120.400 -0.212 0.000 2.369 98 D HA 0.030 4.670 4.640 0.000 0.000 0.211 98 D C 0.824 177.093 176.300 -0.050 0.000 1.077 98 D CA -0.029 53.911 54.000 -0.099 0.000 0.842 98 D CB 0.203 40.954 40.800 -0.081 0.000 0.947 98 D HN 0.180 nan 8.370 nan 0.000 0.509 99 M N 0.000 119.574 119.600 -0.043 0.000 2.572 99 M HA 0.000 4.480 4.480 0.000 0.000 0.227 99 M CA 0.000 55.301 55.300 0.002 0.000 0.988 99 M CB 0.000 32.621 32.600 0.035 0.000 1.302 99 M HN 0.000 nan 8.290 nan 0.000 0.411